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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: PBEPBE/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/6-311G*
 hartrees
Energy at 0K-5186.726345
Energy at 298.15K 
HF Energy-5186.726345
Nuclear repulsion energy347.089731
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at PBEPBE/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3068 3036 4.08      
2 A1 1401 1386 0.00      
3 A1 564 558 3.27      
4 A1 164 163 0.05      
5 A2 1096 1085 0.00      
6 B1 3155 3122 0.10      
7 B1 798 790 8.79      
8 B2 1195 1183 70.49      
9 B2 598 592 127.91      

Unscaled Zero Point Vibrational Energy (zpe) 6018.9 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 5956.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at PBEPBE/6-311G*
ABC
0.88347 0.03950 0.03809

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.930
H2 -0.906 0.000 1.540
H3 0.906 0.000 1.540
Br4 0.000 1.641 -0.124
Br5 0.000 -1.641 -0.124

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.09191.09191.95061.9506
H21.09191.81132.50672.5067
H31.09191.81132.50672.5067
Br41.95062.50672.50673.2825
Br51.95062.50672.50673.2825

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.073 H2 C1 Br4 107.573
H2 C1 Br5 107.573 H3 C1 Br4 107.573
H3 C1 Br5 107.573 Br4 C1 Br5 114.573
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.649      
2 H 0.303      
3 H 0.303      
4 Br 0.021      
5 Br 0.021      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.537 1.537
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -43.329 0.000 0.000
y 0.000 -44.433 0.000
z 0.000 0.000 -40.891
Traceless
 xyz
x -0.667 0.000 0.000
y 0.000 -2.323 0.000
z 0.000 0.000 2.990
Polar
3z2-r25.980
x2-y21.104
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.070 0.000 0.000
y 0.000 9.692 0.000
z 0.000 0.000 5.193


<r2> (average value of r2) Å2
<r2> 227.991
(<r2>)1/2 15.099